Gaussian 09 GINC-KIMIK2030 CBGUSER 000017378 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.3911 0 1 AuxInfo=1/0/N:5,4,6,1,2,3/E:(5,6)/CRV:1.3,3.3/rA:9ClClClCC3C3HHH/rB:;;s1;s4;s2s3s5;s4;s4;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15369.inp" -scrdir="/scratch/" chk=000017378.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017378 1 2 3 4 5 6 7 8 9 35 35 35 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 4 4 5 5 4 6 6 5 7 8 6 9 1.7773 1.7259 1.7319 1.4961 1.0942 1.0912 1.3414 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 5 5 7 4 4 6 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 5 7 8 7 8 8 6 9 9 3 5 5 109.7148 107.5179 107.2242 109.5854 114.6718 107.8678 127.2595 115.0559 117.6814 116.8335 123.3185 119.8465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 1 1 7 7 8 8 4 4 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 9 6 9 6 9 2 3 2 3 121.5451 -59.1282 -120.6231 58.7037 0.831 -179.8422 179.997 0.4566 0.6858 -178.8547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 40 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 6687 LenC2= 1345 LenP2D= 4414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.31D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.01688 0.02903 0.04733 0.05415 0.07484 0.14897 0.16021 0.16077 0.18969 0.21960 0.23921 0.25249 0.26051 0.32185 0.32823 0.33404 0.34513 0.34811 0.36726 0.59631 RFO step: Lambda=-6.43330803D-07. 1 2 3 0.00338548 0.00000568 0.00000000 0.00000535 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3.62467 3.40536 3.40827 2.81591 2.07668 2.07373 2.55890 2.07116 1.91502 1.80823 1.83639 1.95982 1.98662 1.94463 2.18745 2.04777 2.04787 1.98869 2.13154 2.16295 1.93851 -1.18781 -2.34374 0.81312 -0.11378 3.04308 -3.14106 0.00265 -0.01474 3.12898 -0.00017 0.00009 0.00028 0.00012 0.00010 0.00012 0.00014 0.00008 0.00019 0.00002 0.00001 -0.00009 -0.00011 0.00001 0.00002 -0.00002 -0.00001 0.00008 -0.00008 0.00001 -0.00003 -0.00002 0.00005 0.00006 -0.00011 -0.00010 -0.00001 -0.00001 -0.00002 -0.00002 -0.00141 -0.00088 -0.00041 0.00036 0.00025 0.00023 0.00026 0.00015 0.00077 0.00084 0.00059 -0.00067 -0.00044 -0.00083 0.00052 -0.00058 0.00006 0.00074 -0.00034 -0.00041 -0.00118 -0.00092 -0.00006 0.00020 -0.00216 -0.00190 -0.00025 0.00001 -0.00052 -0.00025 0.00013 0.00054 0.00076 0.00001 0.00005 0.00013 0.00002 0.00008 0.00062 0.00004 0.00001 -0.00031 -0.00034 0.00006 -0.00027 0.00037 -0.00010 -0.00008 -0.00006 0.00014 -0.00435 -0.00383 -0.00410 -0.00358 -0.00458 -0.00406 0.00006 -0.00017 -0.00046 -0.00069 -0.00128 -0.00034 0.00035 0.00038 0.00030 0.00035 0.00028 0.00023 0.00139 0.00088 0.00060 -0.00097 -0.00078 -0.00077 0.00024 -0.00021 -0.00004 0.00067 -0.00039 -0.00027 -0.00553 -0.00475 -0.00415 -0.00337 -0.00674 -0.00596 -0.00019 -0.00016 -0.00098 -0.00094 3.62339 3.40502 3.40862 2.81628 2.07698 2.07408 2.55918 2.07139 1.91641 1.80911 1.83698 1.95885 1.98584 1.94386 2.18769 2.04756 2.04783 1.98936 2.13114 2.16268 1.93299 -1.19256 -2.34789 0.80975 -0.12052 3.03711 -3.14126 0.00249 -0.01571 3.12804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000096 0.009126 0.003385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.046789e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 4 4 5 5 4 6 6 5 7 8 6 9 1.9181 1.802 1.8036 1.4901 1.0989 1.0974 1.3541 1.096 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 5 5 7 4 4 6 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 5 7 8 7 8 8 6 9 9 3 5 5 109.7224 103.6037 105.2171 112.2896 113.8248 111.4193 125.3315 117.3288 117.3342 113.9436 122.1282 123.928 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 1 1 7 7 8 8 4 4 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 6 9 6 9 2 3 2 111.0687 -68.0566 -134.2864 46.5884 -6.5192 174.3555 -179.9696 0.152 -0.8444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 142.3911 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-0.03134 1.58492 1.81712 0.19440 -0.17941 2.41829 -0.93076 1.45753 -2.13951 -0.02236 0.11877 0.15235 -0.05844 0.12457 -0.65367 -0.52783 -1.05380 0.82441 1.22922 -0.52117 0.47695 0.63588 -1.30854 -0.94166 -0.00417 -1.32515 -0.24161 4.21441 -0.01541 -0.08531 0.03378 -0.03713 -0.05997 0.15312 -0.04603 0.21028 0.01680 -0.11376 -0.16242 0.46174 -0.10866 -0.09122 0.03131 -0.01947 -0.03396 0.09811 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74382 1.22405 0.97366 1.01241 1.08339 0.91898 1.79274 1.80104 1.79480 0.22815 0.22763 0.22790 0.79608 0.90003 0.82362 0.74601 0.92511 0.76874 0.74384 1.22401 0.97457 1.01021 1.09666 0.90815 1.78995 1.79574 1.80241 0.22765 0.22730 0.22733 0.76872 0.84074 0.91944 0.64849 0.76452 0.94247 0.74384 1.22401 0.97461 1.00996 1.09435 0.91911 1.80321 1.78279 1.80231 0.22668 0.22839 0.22734 0.93583 0.67539 0.91806 0.92938 0.51332 0.94416 1.17427 0.81418 0.72969 0.80248 0.82713 0.95416 0.89361 0.10354 0.20989 0.17663 1.17437 0.81426 0.75352 0.36724 0.87629 0.93547 0.80157 -0.14227 0.12501 0.19982 1.17441 0.81409 0.75822 0.67806 0.90022 0.78269 0.89907 0.09801 0.01306 0.26924 0.51039 0.20776 0.51039 0.20563 0.50949 0.22527 -0.1101 0.0402 -1.5319 1.5363 -60.8003 -53.9918 -55.5149 1.5297 -2.8076 0.1961 -4.0313 2.7772 1.2541 1.5297 -2.8076 0.1961 -4.2434 -5.2488 -16.8862 3.5222 -1.7621 -9.1087 6.1893 -2.1613 -5.8082 -0.2591 -1307.5922 -355.5850 -110.4898 15.9799 -17.1250 5.5655 3.3887 -15.5656 -0.2550 -270.2342 -224.9376 -82.3534 -3.9854 -5.8626 0.1905 0 0 0 0 0 0 0 0 0 142.3911 AuxInfo=1/0/N:5,4,6,1,2,3/E:(5,6)/CRV:1.3,3.3/rA:9ClClClCC3C3HHH/rB:;;s1;s4;s2s3s5;s4;s4;s5;/rC:;;;;;;;;; 0.000000 5.276788 0.000000 4.460454 3.022958 0.000000 1.918093 4.194366 3.234737 0.000000 2.797961 2.770629 2.795137 1.490114 0.000000 3.800506 1.802038 1.803578 2.527418 1.354110 0.000000 2.424518 4.860255 4.122095 1.098931 2.161083 3.325530 0.000000 2.447092 4.517163 2.747325 1.097370 2.178466 2.720985 1.814569 0.000000 3.141156 2.869468 3.782074 2.218390 1.096011 2.097096 2.535696 3.136561 0.000000 2.8297978 0.8505576 0.7017888 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 88 88 88 88 88 MxSgAt= 9 MxSgA2= 9. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 6687 LenC2= 1343 LenP2D= 4363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.56D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 88 88 88 88 88 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1495.70917895122 -1495.70497976722 0.004199184009 -1495.81603432714 -0.111054559923 -1495.81981172877 -0.003777401628 -1495.84046403126 -0.020652302497 -1495.84092168674 -0.000457655477 -1495.84094005730 -0.000018370562 -1495.84094122124 -0.000001163937 -1495.84113762939 -0.000196408153 -1495.84113776396 -0.000000134565 -1495.84113771148 0.000000052480 -1495.84113777621 -0.000000064730 -1495.84113777856 -0.000000002355 -1495.84113777860 -0.000000000041 -1495.84113777861 -0.000000000002 -1495.84113777860 0.000000000005 -1495.84113778 16 1.491918192323e+03 -4.332147736206e+03 9.528048663239e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341480. IVT= 43948 IEndB= 43948 NGot= 939524096 MDV= 931093589 LenX= 931093589 LenY= 931085048 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.33229315e-02 1.58088108e-02 -6.02683789e-01 1 2 3 4 5 6 7 8 9 17 17 17 6 6 6 1 1 1 0.034245668 -0.014398637 0.028188824 -0.027621943 -0.019569102 0.004300231 -0.011969362 0.037259547 0.006942644 -0.026174756 0.010961715 -0.023575554 0.006834435 -0.008563288 -0.005602050 0.026567700 -0.003140693 -0.006420017 0.002795682 -0.001594752 -0.004985265 -0.005019445 0.004136207 0.001053497 0.000342020 -0.005090999 0.000097689 0.037259547 0.016434999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1495.85266522070 -1495.85269865366 -0.000033432963 -1495.85269526732 0.000003386342 -1495.85269963315 -0.000004365831 -1495.85269967111 -0.000000037958 -1495.85269969205 -0.000000020941 -1495.85269969245 -0.000000000400 -1495.85269969250 -0.000000000055 -1495.85269969250 0.000000000004 -1495.85269969 9 1.491417571148e+03 -4.309722071446e+03 9.419356331646e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341480. IVT= 43948 IEndB= 43948 NGot= 939524096 MDV= 931093589 LenX= 931093589 LenY= 931085048 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.742336 -100.739884 -100.694110 -10.035182 -9.979110 -9.954794 -9.221155 -9.218671 -9.172491 -7.047359 -7.045038 -7.032922 -7.032652 -7.030419 -7.030076 -6.998571 -6.984649 -6.984321 -0.856578 -0.786291 -0.780654 -0.714958 -0.622982 -0.523288 -0.471237 -0.447113 -0.409529 -0.385431 -0.372404 -0.361128 -0.316967 -0.303739 -0.291917 -0.265945 -0.259181 -0.244150 -0.091015 -0.071228 -0.020983 -0.003988 0.093287 0.114720 0.153545 0.178339 0.232217 0.238164 0.265305 0.304362 0.308642 0.327193 0.353163 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74384 1.22402 0.97409 1.01260 1.08350 0.92928 1.79290 1.80162 1.79245 0.22875 0.22802 0.22865 0.79046 0.90240 0.78665 0.80256 0.96641 0.77002 0.74386 1.22398 0.97482 1.01053 1.09786 0.91428 1.78904 1.79544 1.80242 0.22810 0.22766 0.22754 0.75219 0.83275 0.91707 0.67195 0.78484 0.95359 0.74386 1.22398 0.97500 1.00995 1.09808 0.92217 1.80287 1.78233 1.80172 0.22691 0.22880 0.22753 0.92900 0.66436 0.90872 0.93743 0.55313 0.94039 1.17443 0.81415 0.73352 0.80811 0.81508 0.95109 0.83308 0.12374 0.20980 0.17270 1.17440 0.81428 0.75772 0.37883 0.86864 0.93544 0.80070 -0.14253 0.10540 0.19111 1.17462 0.81405 0.75719 0.71376 0.86795 0.74284 0.87037 0.09343 0.03264 0.25560 0.50762 0.21074 0.50684 0.21619 0.50473 0.22940 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl C C C H H H -0.058212 0.052100 0.023771 -0.635710 0.116026 -0.322453 0.281640 0.276973 0.265865 0.00000 -1.05506309e-01 -2.41549860e-02 -7.58525303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2682 -0.0614 -1.9280 1.9475 -61.8353 -53.7932 -55.6492 1.0918 -3.5707 0.3876 -4.7427 3.2993 1.4434 1.0918 -3.5707 0.3876 -4.6264 -9.3515 -27.2300 3.2156 -3.6604 -14.1884 7.2340 -3.8367 -9.5127 -0.2538 -1350.1305 -367.0625 -137.0355 7.7982 -25.3838 -3.2407 -5.8181 -19.3318 -10.9976 -278.6858 -233.7610 -88.2993 -6.9173 -8.7102 -2.9614 0 -1495.8526997 8.052E-9 1.478E-4 -3.5260919,2.4529656,1.0731263,0.8117181,-2.6547334,0.2881506 C01 [X(C3H3Cl3)] -0.1055063 -0.024155 -0.7585253 @ -0.000086293 0.000071447 -0.000130454 -0.000052157 -0.000071851 -0.000005482 -0.000010619 0.000277974 0.000069196 0.000380623 -0.000202996 0.000428636 -0.000083708 0.000028200 -0.000157961 -0.000028775 -0.000112438 0.000035216 -0.000027809 -0.000020539 -0.000133797 -0.000090000 0.000108144 -0.000084926 -0.000001261 -0.000077941 -0.000020429 142.3911 AuxInfo=1/0/N:5,4,6,1,2,3/E:(5,6)/CRV:1.3,3.3/rA:9ClClClCC3C3HHH/rB:;;s1;s4;s2s3s5;s4;s4;s5;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000017378 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H3Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.3911 0 1 AuxInfo=1/0/N:5,4,6,1,2,3/E:(5,6)/CRV:1.3,3.3/rA:9ClClClCC3C3HHH/rB:;;s1;s4;s2s3s5;s4;s4;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18866.inp" -scrdir="/scratch/" chk=000017378-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000017378 1 2 3 4 5 6 7 8 9 35 35 35 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000400 0.000145 0.023688 0.009441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.374928e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 380.5161870238 90 192 90 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 142.3911 AuxInfo=1/0/N:5,4,6,1,2,3/E:(5,6)/CRV:1.3,3.3/rA:9ClClClCC3C3HHH/rB:;;s1;s4;s2s3s5;s4;s4;s5;/rC:;;;;;;;;; 0.000000 5.276788 0.000000 4.460453 3.022957 0.000000 1.918093 4.194366 3.234736 0.000000 2.797960 2.770630 2.795136 1.490113 0.000000 3.800505 1.802038 1.803577 2.527418 1.354111 0.000000 2.424518 4.860255 4.122094 1.098930 2.161083 3.325529 0.000000 2.447092 4.517163 2.747324 1.097370 2.178466 2.720985 1.814568 0.000000 3.141157 2.869468 3.782074 2.218390 1.096011 2.097096 2.535696 3.136561 0.000000 C3H3Cl3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 142.3911 AuxInfo=1/0/N:5,4,6,1,2,3/E:(5,6)/CRV:1.3,3.3/rA:9ClClClCC3C3HHH/rB:;;s1;s4;s2s3s5;s4;s4;s5;/rC:;;;;;;;;; 2.8297990 0.8505577 0.7017890 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 6687 LenC2= 1343 LenP2D= 4363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.56D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 87 87 87 87 87 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1495.72970351447 -1495.71088234955 0.018821164924 -1495.82644722325 -0.115564873701 -1495.82748762686 -0.001040403613 -1495.85162304154 -0.024135414672 -1495.85242422783 -0.000801186291 -1495.85248937822 -0.000065150391 -1495.85249096879 -0.000001590568 -1495.85271190257 -0.000220933784 -1495.85271203205 -0.000000129482 -1495.85271196636 0.000000065691 -1495.85271204913 -0.000000082771 -1495.85271205458 -0.000000005452 -1495.85271205462 -0.000000000039 -1495.85271205466 -0.000000000033 -1495.85271205465 0.000000000006 -1495.85271205 16 1.491417535718e+03 -4.309722006395e+03 9.419355715988e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341804. IVT= 44272 IEndB= 44272 NGot= 2818572288 MDV= 2810141457 LenX= 2810141457 LenY= 2810132916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572104 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9298872. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 6.48D-15 3.33D-09 XBig12= 1.90D+02 1.13D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.48D-15 3.33D-09 XBig12= 4.01D+01 1.36D+00. 27 vectors produced by pass 2 Test12= 6.48D-15 3.33D-09 XBig12= 2.47D-01 1.22D-01. 27 vectors produced by pass 3 Test12= 6.48D-15 3.33D-09 XBig12= 8.21D-04 4.51D-03. 23 vectors produced by pass 4 Test12= 6.48D-15 3.33D-09 XBig12= 2.07D-07 7.20D-05. 4 vectors produced by pass 5 Test12= 6.48D-15 3.33D-09 XBig12= 2.46D-11 8.47D-07. 2 vectors produced by pass 6 Test12= 6.48D-15 3.33D-09 XBig12= 7.25D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 137 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.314 0.286 58.716 -1.641 -0.834 36.153 164.020 7.054 106.554 -3.672 -3.191 59.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT84.800S 2017-04-22T18:53:16.000+02:00 -100.74234 -100.73989 -100.69411 -10.03518 -9.97911 -9.95479 -9.22116 -9.21867 -9.17249 -7.04736 -7.04504 -7.03292 -7.03265 -7.03042 -7.03008 -6.99857 -6.98465 -6.98432 -0.85658 -0.78629 -0.78066 -0.71496 -0.62298 -0.52329 -0.47124 -0.44711 -0.40953 -0.38543 -0.37240 -0.36113 -0.31697 -0.30374 -0.29192 -0.26595 -0.25918 -0.24415 -0.09102 -0.07123 -0.02098 -0.00399 0.09329 0.11472 0.15355 0.17834 0.23222 0.23817 0.26531 0.30436 0.30864 0.32721 0.35317 0.37946 0.42546 0.48174 0.51346 0.57763 0.61647 0.64223 0.66718 0.67336 0.68313 0.69687 0.71842 0.73106 0.76662 0.85624 0.93038 0.95841 1.04274 1.05933 1.15856 1.24510 5.83474 5.84704 5.84909 5.85234 5.87594 5.88158 5.89727 5.90083 5.91604 8.59367 8.66692 8.81752 22.26806 22.52334 22.63183 217.46066 217.55024 217.72377 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl C C C H H H -0.058234 0.052109 0.023763 -0.635664 0.116014 -0.322447 0.281637 0.276964 0.265858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl Cl C C C -0.058234 0.052109 0.023763 -0.077063 0.381872 -0.322447 0.00000 1.31350096e-01 -7.12279773e-02 7.51530276e-01 8.93138175e+01 2.85992233e-01 5.87162001e+01 -1.64141668e+00 -8.34478478e-01 3.61534535e+01 -8.6485 -0.0038 -0.0018 -0.0016 6.2665 8.6947 48.5836 98.9755 207.8751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.5689 98.9705 207.8749 257.2287 322.8506 419.6390 458.4560 540.4725 617.8274 805.8573 859.3584 926.4274 1083.0461 1158.7843 1239.2581 1288.7203 1451.7045 1637.5886 3075.7145 3149.3153 3168.3000 8.5615 12.3363 3.5769 11.3843 11.2754 6.1339 4.3967 6.9197 4.9938 3.4643 1.3925 1.9136 2.1092 1.4357 1.1566 1.2012 1.1143 8.3324 1.0577 1.0940 1.1067 0.0119 0.0712 0.0911 0.4438 0.6924 0.6364 0.5445 1.1909 1.1231 1.3255 0.6059 0.9677 1.4577 1.1359 1.0465 1.1754 1.3836 13.1652 5.8950 6.3931 6.5452 2.1529 1.9792 0.7183 0.2572 2.7813 11.2297 28.7124 39.4452 39.2457 138.5818 39.3135 13.4837 5.3767 38.4478 26.0214 9.6853 9.9325 111.1994 12.7581 3.5878 3.2074 17 17 17 6 6 6 1 1 1 0.18 0.22 -0.08 0.04 0.04 0.01 -0.24 -0.08 -0.12 0.02 -0.21 0.23 0.05 -0.15 0.19 -0.03 -0.08 0.06 -0.11 -0.46 0.08 0.05 -0.20 0.54 0.14 -0.15 0.24 -0.29 0.17 0.11 0.26 0.08 0.18 -0.03 -0.07 -0.05 0.06 -0.19 -0.15 0.02 -0.19 -0.37 0.06 -0.10 -0.16 0.23 -0.31 -0.10 0.12 -0.20 0.02 0.04 -0.20 -0.48 -0.03 -0.01 -0.02 -0.07 0.00 0.04 0.15 0.07 -0.07 -0.10 -0.25 0.15 0.01 0.02 -0.02 -0.02 0.11 -0.02 -0.09 -0.64 0.03 -0.27 -0.21 0.52 0.16 0.00 -0.13 -0.17 0.01 -0.09 0.11 0.26 -0.12 0.19 -0.24 -0.03 -0.16 0.03 0.04 -0.08 -0.03 0.37 -0.05 -0.11 0.27 -0.35 0.18 0.00 -0.14 0.03 -0.10 -0.08 -0.01 0.58 0.23 -0.02 0.10 -0.14 0.25 0.08 0.10 -0.19 0.01 -0.02 0.07 0.04 -0.24 -0.09 -0.28 -0.28 -0.10 -0.29 0.10 0.11 0.12 0.12 0.06 0.06 -0.40 -0.11 -0.50 0.01 -0.03 -0.03 0.20 -0.08 -0.01 -0.02 -0.01 0.04 -0.22 0.14 0.22 -0.13 0.23 0.04 -0.11 -0.04 -0.32 -0.20 -0.19 0.12 -0.45 0.18 0.44 -0.24 0.24 0.09 -0.05 0.01 -0.03 -0.06 0.03 0.04 0.03 0.03 0.04 0.14 -0.05 -0.02 0.14 -0.10 0.23 -0.09 -0.05 -0.39 0.02 0.19 0.00 0.22 -0.07 -0.26 0.35 -0.06 0.66 0.06 0.02 0.05 0.10 -0.05 -0.02 0.07 0.22 -0.04 -0.18 -0.06 -0.09 -0.24 -0.32 0.09 -0.23 -0.19 0.08 -0.22 0.42 0.05 0.22 -0.12 -0.38 -0.27 -0.32 0.12 0.08 0.05 0.11 0.00 -0.01 -0.01 -0.01 -0.06 0.02 -0.28 -0.16 -0.37 0.06 0.13 0.06 0.01 0.11 -0.05 -0.09 -0.19 -0.28 -0.37 -0.14 -0.16 0.35 0.17 0.48 0.00 -0.01 0.01 -0.06 0.04 0.01 0.00 0.06 -0.01 -0.02 0.06 -0.07 0.02 0.05 -0.01 0.20 -0.38 -0.01 0.03 -0.50 -0.23 -0.26 0.10 0.42 -0.34 0.09 0.34 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.04 -0.01 -0.04 0.07 0.02 0.15 0.03 -0.03 -0.05 -0.15 0.08 -0.06 -0.01 -0.02 -0.06 -0.25 -0.09 -0.93 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.14 0.08 -0.13 -0.04 -0.03 0.08 -0.14 0.08 0.02 -0.05 -0.56 -0.44 0.08 0.11 0.59 -0.21 -0.03 -0.04 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.15 -0.15 -0.03 -0.10 0.17 0.05 -0.09 -0.05 0.03 0.62 -0.09 0.22 -0.24 -0.14 -0.42 -0.42 0.18 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.08 0.00 0.08 -0.14 0.01 -0.01 0.06 -0.01 0.55 -0.13 0.24 -0.71 0.16 -0.07 -0.19 -0.13 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.03 0.04 0.01 -0.03 -0.03 0.03 0.05 -0.01 -0.61 0.02 -0.30 -0.42 0.00 -0.33 -0.45 0.01 0.16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.04 -0.01 0.03 -0.02 0.00 0.06 0.08 -0.03 0.16 0.13 0.16 0.47 -0.08 0.23 -0.76 0.04 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 -0.05 -0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.09 0.68 0.14 -0.37 0.03 0.60 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.08 0.01 0.05 0.56 0.14 -0.19 -0.47 -0.20 0.16 -0.26 0.11 -0.01 0.17 0.00 -0.02 -0.37 0.27 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 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